ABINITIO POTENTIAL-ENERGY CURVES FOR THE LOW-LYING ELECTRONIC STATES OF N-2(2+)

Potential energy curves have been calculated for N2(X 1Σg+), N2+(X 2Σg+), and for the low-lying 3Σg-, 1Σ g+, 3Πu, 1Π u and 3Πg states of N2 2+ using SCF techniques. Two different Gaussian basis sets were employed and N22+ curves were determined over a range of internuclear distance from 1.80 to 4.00 bohr. These curves were then used to calculate equilibrium internuclear distances, harmonic and anharmonic vibrational constants, and ionization potentials for the various N 22+ states. © 1980 American Institute of Physics.